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Grain boundaries in strontium titanate

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If you have a question about this talk, please contact Dr Jonathan Keeling.

I will describe some recent work on grain boundaries in strontium titanate, illustrating concepts that have wider implications. Density functional calculations will be compared with classical models in some very simple cases of symmetric (111) and (112) boundaries. I will discuss the concept of ionic charges with reference to calculated Born effective charges (the only uniquely defined charges on ions) and Mulliken charges. Finally, (most of the talk) I will explain how the mathematical machinery of quaternions is a simple and natural way to extract the best estimate of grain boundary orientations from experimental electron diffraction data.

This talk is part of the Theory of Condensed Matter series.

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